2-{4-[4-(adamantan-2-yl)piperazine-1-carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(furan-2-yl)pyrimidine

• ChemBase编号: 526952
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C2C3CC4CC2CC(C3)C4)CC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H34N6O2/c36-28(34-9-7-33(8-10-34)26-21-13-18-12-19(15-21)16-22(26)14-18)23-17-31-35(27(23)20-3-4-20)29-30-6-5-24(32-29)25-2-1-11-37-25/h1-2,5-6,11,17-22,26H,3-4,7-10,12-16H2
• InChIKey: KQUZXIKULSDARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(adamantan-2-yl)piperazine-1-carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(furan-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[4-(adamantan-2-yl)piperazine-1-carbonyl]-5-cyclopropylpyrazol-1-yl}-4-(furan-2-yl)pyrimidine
• 别名: 2-(4-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-5-cyclopropyl-1H-pyrazol-1-yl)-4-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90915745
• LogD (pH = 7.4): 2.643686
• Log P: 3.8519075
• 摩尔折射率: 140.9003 cm^3
• 极化性: 54.733276 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.69
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5